Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -643.383793 |
Energy at 298.15K | -643.391682 |
HF Energy | -642.476075 |
Nuclear repulsion energy | 278.277543 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3568 | 3405 | 36.25 | |||
2 | A' | 3198 | 3052 | 0.64 | |||
3 | A' | 3095 | 2953 | 0.61 | |||
4 | A' | 1623 | 1549 | 42.52 | |||
5 | A' | 1477 | 1409 | 5.99 | |||
6 | A' | 1402 | 1338 | 13.61 | |||
7 | A' | 1158 | 1105 | 196.11 | |||
8 | A' | 1017 | 970 | 26.81 | |||
9 | A' | 917 | 875 | 115.79 | |||
10 | A' | 757 | 722 | 13.10 | |||
11 | A' | 719 | 686 | 226.58 | |||
12 | A' | 510 | 486 | 54.29 | |||
13 | A' | 483 | 461 | 18.22 | |||
14 | A' | 305 | 291 | 5.12 | |||
15 | A" | 3671 | 3502 | 43.55 | |||
16 | A" | 3208 | 3061 | 0.93 | |||
17 | A" | 1473 | 1406 | 1.63 | |||
18 | A" | 1384 | 1321 | 246.11 | |||
19 | A" | 1119 | 1068 | 2.51 | |||
20 | A" | 998 | 952 | 0.70 | |||
21 | A" | 409 | 390 | 0.12 | |||
22 | A" | 336 | 321 | 2.33 | |||
23 | A" | 238 | 227 | 1.25 | |||
24 | A" | 170 | 162 | 41.82 |
A | B | C |
---|---|---|
0.15750 | 0.14616 | 0.14364 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.668 | -0.057 | 0.000 |
S2 | 0.109 | -0.136 | 0.000 |
N3 | 0.529 | 1.486 | 0.000 |
O4 | 0.529 | -0.696 | 1.269 |
O5 | 0.529 | -0.696 | -1.269 |
H6 | -2.031 | -1.087 | 0.000 |
H7 | -1.994 | 0.466 | 0.900 |
H8 | -1.994 | 0.466 | -0.900 |
H9 | 1.061 | 1.702 | 0.835 |
H10 | 1.061 | 1.702 | -0.835 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7793 | 2.6845 | 2.6163 | 2.6163 | 1.0920 | 1.0906 | 1.0906 | 3.3523 | 3.3523 | S2 | 1.7793 | 1.6755 | 1.4488 | 1.4488 | 2.3418 | 2.3658 | 2.3658 | 2.2319 | 2.2319 | N3 | 2.6845 | 1.6755 | 2.5242 | 2.5242 | 3.6291 | 2.8665 | 2.8665 | 1.0135 | 1.0135 | O4 | 2.6163 | 1.4488 | 2.5242 | 2.5374 | 2.8833 | 2.8019 | 3.5240 | 2.4944 | 3.2342 | O5 | 2.6163 | 1.4488 | 2.5242 | 2.5374 | 2.8833 | 3.5240 | 2.8019 | 3.2342 | 2.4944 | H6 | 1.0920 | 2.3418 | 3.6291 | 2.8833 | 2.8833 | 1.7948 | 1.7948 | 4.2465 | 4.2465 | H7 | 1.0906 | 2.3658 | 2.8665 | 2.8019 | 3.5240 | 1.7948 | 1.8002 | 3.2963 | 3.7246 | H8 | 1.0906 | 2.3658 | 2.8665 | 3.5240 | 2.8019 | 1.7948 | 1.8002 | 3.7246 | 3.2963 | H9 | 3.3523 | 2.2319 | 1.0135 | 2.4944 | 3.2342 | 4.2465 | 3.2963 | 3.7246 | 1.6703 | H10 | 3.3523 | 2.2319 | 1.0135 | 3.2342 | 2.4944 | 4.2465 | 3.7246 | 3.2963 | 1.6703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.939 | C1 | S2 | O4 | 107.846 | |
C1 | S2 | O5 | 107.846 | S2 | C1 | H6 | 106.838 | |
S2 | C1 | H7 | 108.663 | S2 | C1 | H8 | 108.663 | |
S2 | N3 | H9 | 109.736 | S2 | N3 | H10 | 109.736 | |
N3 | S2 | O4 | 107.564 | N3 | S2 | O5 | 107.564 | |
O4 | S2 | O5 | 122.247 | H6 | C1 | H7 | 110.642 | |
H6 | C1 | H8 | 110.642 | H7 | C1 | H8 | 111.249 | |
H9 | N3 | H10 | 110.978 |